2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole

C12H19N3O2S2 — CID 97377274

IUPAC2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole
SMILESCS(=O)(=O)N1C[C@H]2CCCN(Cc3nccs3)[C@H]2C1
InChIInChI=1S/C12H19N3O2S2/c1-19(16,17)15-7-10-3-2-5-14(11(10)8-15)9-12-13-4-6-18-12/h4,6,10-11H,2-3,5,7-9H2,1H3/t10-,11+/m1/s1
InChIKeyAPTNZZABVBUHDU-MNOVXSKESA-N
MW301.44 g/mol
LogP1.00
Rot. Bonds3

About 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole

2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole (PubChem CID 97377274) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole
PubChem CID97377274
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole
SMILESCS(=O)(=O)N1C[C@H]2CCCN(Cc3nccs3)[C@H]2C1
InChIInChI=1S/C12H19N3O2S2/c1-19(16,17)15-7-10-3-2-5-14(11(10)8-15)9-12-13-4-6-18-12/h4,6,10-11H,2-3,5,7-9H2,1H3/t10-,11+/m1/s1
InChIKeyAPTNZZABVBUHDU-MNOVXSKESA-N
XLogP1.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

2-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 3233242
2-[(1-Methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole
CID 97372628
2-[(1-Methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole
CID 118742895
2-[(1-Methylsulfonyl-1,8-diazaspiro[5.5]undecan-8-yl)methyl]-1,3-thiazole
CID 118742898
N,N-Dimethyl-3-[2-(1,3-thiazol-2-YL)piperidin-1-YL]propane-1-sulfonamide
CID 91838272
2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127022741
(1R*,5R*)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133121090
2-(2-azabicyclo[2.2.1]hept-2-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 133544181
1-cyclopropyl-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylmethanesulfonamide
CID 121537727
N-(2,2-difluoroethyl)-1-methylsulfonyl-N-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 131961669
N,N-Dimethyl-3-[2-(1,3-thiazol-2-YL)pyrrolidin-1-YL]propane-1-sulfonamide
CID 91829289
2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 91830927

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole (CID 97377274) is 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole is CS(=O)(=O)N1C[C@H]2CCCN(Cc3nccs3)[C@H]2C1.
What is the InChIKey of 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole?
The InChIKey is APTNZZABVBUHDU-MNOVXSKESA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-19(16,17)15-7-10-3-2-5-14(11(10)8-15)9-12-13-4-6-18-12/h4,6,10-11H,2-3,5,7-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole?
2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole has a molecular weight of 301.44 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97377274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).